(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C21H29N5O2S — CID 7301594

IUPAC(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)NC3CCCCC3)C(C)C)s2)c1
InChIInChI=1S/C21H29N5O2S/c1-13(2)17(23-20(28)22-16-10-5-4-6-11-16)18(27)24-21-26-25-19(29-21)15-9-7-8-14(3)12-15/h7-9,12-13,16-17H,4-6,10-11H2,1-3H3,(H2,22,23,28)(H,24,26,27)/t17-/m0/s1
InChIKeySWIYQTUVVRUFDV-KRWDZBQOSA-N
MW415.56 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 7301594) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID7301594
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)NC3CCCCC3)C(C)C)s2)c1
InChIInChI=1S/C21H29N5O2S/c1-13(2)17(23-20(28)22-16-10-5-4-6-11-16)18(27)24-21-26-25-19(29-21)15-9-7-8-14(3)12-15/h7-9,12-13,16-17H,4-6,10-11H2,1-3H3,(H2,22,23,28)(H,24,26,27)/t17-/m0/s1
InChIKeySWIYQTUVVRUFDV-KRWDZBQOSA-N
XLogP4.11
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 98406329
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
N-[(2S)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 813976
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 7495405
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 3594337
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 7301594) is (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)NC3CCCCC3)C(C)C)s2)c1.
What is the InChIKey of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is SWIYQTUVVRUFDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-13(2)17(23-20(28)22-16-10-5-4-6-11-16)18(27)24-21-26-25-19(29-21)15-9-7-8-14(3)12-15/h7-9,12-13,16-17H,4-6,10-11H2,1-3H3,(H2,22,23,28)(H,24,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 415.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 7301594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).